A singleton class for managing relax scripts, to ensure that they are loaded once and only once from disk. More...

#include <RelaxScriptManager.hh>

Inheritance diagram for protocols::relax::RelaxScriptManager:

Public Member Functions
RelaxScriptFileContents const &	get_relax_script (std::string const &filename, core::scoring::ScoreFunctionCOP const &mover_sfxn, bool const dualspace) const
	Get a relax script. Load it from disk if it has not already been loaded. More...

Private Member Functions
	RelaxScriptManager ()
	Empty constructor. More...

	RelaxScriptManager (RelaxScriptManager const &)=delete
	Explicitly deleted copy constructor. More...

RelaxScriptManager	operator= (RelaxScriptManager const &)=delete
	Explicitly deleted assignment operator. More...

RelaxScriptFileContentsOP	create_relax_script_instance (std::string const &script_file, std::string const &nearest_sfxn_name, bool const dualspace) const
	Create an instance of a RelaxScriptFileContents object, by owning pointer. More...

std::string	script_file_path (std::string const &script_file, std::string const &nearest_sfxn_name, bool const dualspace) const
	Get the full script file path from the script name. More...

std::string	get_nearest_sfxn_if_in_database (std::string const &script_file, core::scoring::ScoreFunctionCOP mover_sfxn) const
	Get the database scorefunction that is closest to the current one, if the relax script is a database relax script that specifies a scorefunction. More...

void	initialize_relax_scripts_in_database () const
	Read the list of relax scripts from the database. More...

std::string	determine_closest_scorefunction (core::scoring::ScoreFunction const &target, utility::vector1< std::string > const &names_of_candidates) const
	Given a scorefunction and a list of candidate scorefunctions, determine the closest one. More...

Static Private Member Functions
static void	handle_script_file_with_period (std::string const &script_file, std::string::size_type position_of_first_period)
	Check whether (a) there is a period in the script file name, and, if so, (b) whether the base name exists in the database. If (a) is true, throw an error message, where the text depends on whether (b) is true. More...

static core::Real	sfxn_distance_squared (core::scoring::EnergyMap const &target_weights, core::scoring::EnergyMap const &candidate_weights)
	Get the difference between two EnergyMaps. More...

static EnergyMapContainerCOP	create_energy_map_instance (std::string const &filename)
	Create an instance of an EnergyMapContainer. Needed for threadsafe lazy loading. More...

Private Attributes
std::map< std::tuple < std::string, std::string, bool > , RelaxScriptFileContentsOP >	filename_to_filecontents_map_
	A map of filename to file contents. More...

utility::vector1 < DatabaseRelaxScript >	relax_scripts_in_database_
	cached data from database/sampling/relax_scripts/index.dat More...

std::map< std::string, EnergyMapContainerCOP >	energy_maps_map_

Friends
class	utility::SingletonBase< RelaxScriptManager >

Detailed Description

A singleton class for managing relax scripts, to ensure that they are loaded once and only once from disk.

Author: Vikram K. Mulligan (vmull.nosp@m.igan.nosp@m.@flat.nosp@m.iron.nosp@m.insti.nosp@m.tute.nosp@m..org)

Constructor & Destructor Documentation

protocols::relax::RelaxScriptManager::RelaxScriptManager ( )

private

Empty constructor.

protocols::relax::RelaxScriptManager::RelaxScriptManager ( RelaxScriptManager const & )

privatedelete

Explicitly deleted copy constructor.

Member Function Documentation

EnergyMapContainerCOP protocols::relax::RelaxScriptManager::create_energy_map_instance ( std::string const & filename )

staticprivate

Create an instance of an EnergyMapContainer. Needed for threadsafe lazy loading.

Peforms onetime read from disk.

Referenced by determine_closest_scorefunction().

RelaxScriptFileContentsOP protocols::relax::RelaxScriptManager::create_relax_script_instance	(	std::string const &	filename,
		std::string const &	nearest_sfxn_name,
		bool const	dualspace
	)		const

private

Create an instance of a RelaxScriptFileContents object, by owning pointer.

Needed for threadsafe creation. Loads data from disk. NOT for repeated calls!

Note: Not intended for use outside of RelaxScriptManager.

References script_file_path(), and protocols::relax::TR().

Referenced by get_relax_script().

std::string protocols::relax::RelaxScriptManager::determine_closest_scorefunction	(	core::scoring::ScoreFunction const &	target,
		utility::vector1< std::string > const &	names_of_candidates
	)		const

private

Given a scorefunction and a list of candidate scorefunctions, determine the closest one.

Performs onetime read from disk.

References create_energy_map_instance(), energy_maps_map_, protocols::hybridization::score, sfxn_distance_squared(), protocols::relax::TR(), and core::scoring::ScoreFunction::weights().

Referenced by get_nearest_sfxn_if_in_database().

std::string protocols::relax::RelaxScriptManager::get_nearest_sfxn_if_in_database	(	std::string const &	script_file,
		core::scoring::ScoreFunctionCOP	mover_sfxn
	)		const

private

Get the database scorefunction that is closest to the current one, if the relax script is a database relax script that specifies a scorefunction.

Performs onetime read from disk.

References determine_closest_scorefunction(), core::scoring::get_score_function(), and relax_scripts_in_database_.

Referenced by get_relax_script().

RelaxScriptFileContents const & protocols::relax::RelaxScriptManager::get_relax_script	(	std::string const &	filename,
		core::scoring::ScoreFunctionCOP const &	mover_sfxn,
		bool const	dualspace
	)		const

Get a relax script. Load it from disk if it has not already been loaded.

Threadsafe and lazily loaded. Requires the FastRelax or FastDesign mover's scorefunction to be provided.

References create_relax_script_instance(), filename_to_filecontents_map_, get_nearest_sfxn_if_in_database(), core::scoring::get_score_function(), and initialize_relax_scripts_in_database().

void protocols::relax::RelaxScriptManager::handle_script_file_with_period	(	std::string const &	script_file,
		std::string::size_type	position_of_first_period
	)

staticprivate

Check whether (a) there is a period in the script file name, and, if so, (b) whether the base name exists in the database. If (a) is true, throw an error message, where the text depends on whether (b) is true.

PERFORMS DISK READ.

Referenced by script_file_path().

void protocols::relax::RelaxScriptManager::initialize_relax_scripts_in_database ( ) const

private

Read the list of relax scripts from the database.

Performs onetime read from disk.

PEFRORMS DISK READ.

References protocols::abinitio::filename(), relax_scripts_in_database_, and protocols::relax::TR().

Referenced by get_relax_script().

RelaxScriptManager protocols::relax::RelaxScriptManager::operator= ( RelaxScriptManager const & )

privatedelete

Explicitly deleted assignment operator.

std::string protocols::relax::RelaxScriptManager::script_file_path	(	std::string const &	script_file,
		std::string const &	nearest_sfxn_name,
		bool const	dualspace
	)		const

private

Get the full script file path from the script name.

PEFRORMS DISK READ.

References protocols::pack_daemon::error_message, handle_script_file_with_period(), and protocols::relax::TR().

Referenced by create_relax_script_instance().

core::Real protocols::relax::RelaxScriptManager::sfxn_distance_squared	(	core::scoring::EnergyMap const &	target_weights,
		core::scoring::EnergyMap const &	candidate_weights
	)

staticprivate

Get the difference between two EnergyMaps.

References core::scoring::fa_atr, and core::scoring::n_score_types.

Referenced by determine_closest_scorefunction().

Friends And Related Function Documentation

friend class utility::SingletonBase< RelaxScriptManager >

friend

Member Data Documentation

std::map< std::string, EnergyMapContainerCOP > protocols::relax::RelaxScriptManager::energy_maps_map_

mutableprivate

Referenced by determine_closest_scorefunction().

std::map< std::tuple< std::string, std::string, bool>, RelaxScriptFileContentsOP > protocols::relax::RelaxScriptManager::filename_to_filecontents_map_

mutableprivate

A map of filename to file contents.

Referenced by get_relax_script().

utility::vector1< DatabaseRelaxScript > protocols::relax::RelaxScriptManager::relax_scripts_in_database_

mutableprivate

cached data from database/sampling/relax_scripts/index.dat

Referenced by get_nearest_sfxn_if_in_database(), and initialize_relax_scripts_in_database().

The documentation for this class was generated from the following files: